[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C74H80O13S — CID 11434789

About [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 11434789) has the molecular formula C74H80O13S and a molecular weight of 1209.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 11434789
• Molecular Formula: C74H80O13S
• Molecular Weight: 1209.51 g/mol
• Exact Mass: 1208.53
• IUPAC Name: [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@H](SC(C2CCCCC2)C2CCCCC2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C74H80O13S/c75-70(58-40-22-7-23-41-58)82-51-62-64(66(85-71(76)59-42-24-8-25-43-59)68(86-72(77)60-44-26-9-27-45-60)74(84-62)88-69(56-36-18-5-19-37-56)57-38-20-6-21-39-57)87-73-67(81-49-55-34-16-4-17-35-55)65(80-48-54-32-14-3-15-33-54)63(79-47-53-30-12-2-13-31-53)61(83-73)50-78-46-52-28-10-1-11-29-52/h1-4,7-17,22-35,40-45,56-57,61-69,73-74H,5-6,18-21,36-39,46-51H2/t61-,62-,63+,64+,65+,66+,67-,68-,73-,74-/m1/s1
• InChIKey: VDMHMHUPDVVQOS-OWLKBDKNSA-N
• XLogP: 14.36
• TPSA: 143.51 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.51
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 11434789) is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](SC(C2CCCCC2)C2CCCCC2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is VDMHMHUPDVVQOS-OWLKBDKNSA-N. The full InChI is InChI=1S/C74H80O13S/c75-70(58-40-22-7-23-41-58)82-51-62-64(66(85-71(76)59-42-24-8-25-43-59)68(86-72(77)60-44-26-9-27-45-60)74(84-62)88-69(56-36-18-5-19-37-56)57-38-20-6-21-39-57)87-73-67(81-49-55-34-16-4-17-35-55)65(80-48-54-32-14-3-15-33-54)63(79-47-53-30-12-2-13-31-53)61(83-73)50-78-46-52-28-10-1-11-29-52/h1-4,7-17,22-35,40-45,56-57,61-69,73-74H,5-6,18-21,36-39,46-51H2/t61-,62-,63+,64+,65+,66+,67-,68-,73-,74-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1209.51 g/mol, XLogP of 14.36, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11434789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).